an error when running NWChem6.3


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Quote:Liuwei Nov 12th 1:11 am
here are my run steps

cd $NWCHEM_TOP
cd examples/qmd
mpirun -np 2 ../../bin/LINUX64/nwchem h2o_scf.nw

I monitored that my gpu isnot used when nwchem is running

How can I use my gpu

Thanks again


Only the CCSD(T) method from the TCE module uses GPU
For more information, please visit
http://nwchemgit.github.io/index.php/Release65:TCE#CCSD.28T.29_method_with_CUDA